DIMETHYL 2,6-DIMETHYL-4-[4-(6-METHYL-4-OXO-4H-PYRAN-2-YL)-PHENYL]-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key GLSCIMUPCYALEH-UHFFFAOYSA-N
Smiles COC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)C3=CC(=O)C=C(C)O3)C(=O)OC)C
InChI
InChI=1S/C23H23NO6/c1-12-10-17(25)11-18(30-12)15-6-8-16(9-7-15)21-19(22(26)28-4)13(2)24-14(3)20(21)23(27)29-5/h6-11,21,24H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H23NO6
Molecular Weight 409.43
AlogP 2.11
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 90.93
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 17800 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 17800 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2235642
CONTENTS